A1B1G

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C22	C5	sing	1.53Å	1.53Å
C7	C5	sing	1.53Å	1.53Å
C7	N3	sing	1.47Å	1.46Å
C5	C4	sing	1.53Å	1.55Å
C5	C6	sing	1.53Å	1.53Å
C4	O2	sing	1.43Å	1.43Å
C4	N2	sing	1.47Å	1.47Å
N3	N4	sing	1.40Å	1.35Å	Aromatic
N3	C3	sing	1.35Å	1.35Å	Aromatic
N4	C8	doub	1.31Å	1.34Å	Aromatic
N2	C3	sing	1.38Å	1.37Å
C3	C2	doub	1.39Å	1.40Å	Aromatic
C8	C2	sing	1.47Å	1.38Å	Aromatic
C8	C9	sing	1.48Å	1.47Å
C21	C9	doub	1.40Å	1.41Å	Aromatic
C21	C20	sing	1.36Å	1.37Å	Aromatic
C2	C1	sing	1.47Å	1.48Å
C9	C10	sing	1.38Å	1.38Å	Aromatic
C20	C19	doub	1.41Å	1.41Å	Aromatic
C10	C11	doub	1.40Å	1.41Å	Aromatic
C19	C11	sing	1.42Å	1.42Å	Aromatic
C19	C18	sing	1.40Å	1.42Å	Aromatic
C1	O3	doub	1.22Å	1.24Å
C1	N1	sing	1.35Å	1.33Å
C11	C12	sing	1.41Å	1.42Å	Aromatic
C18	C14	doub	1.37Å	1.37Å	Aromatic
C12	C13	doub	1.36Å	1.36Å	Aromatic
C14	C13	sing	1.40Å	1.40Å	Aromatic
C14	O1	sing	1.36Å	1.38Å
C15	O1	sing	1.43Å	1.43Å
C15	C16	sing	1.53Å	1.50Å
C15	C17	sing	1.53Å	1.50Å
C16	C17	sing	1.53Å	1.48Å
N2	H1	sing	1.01Å	1.00Å
C6	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
C15	H8	sing	1.09Å	1.10Å
C16	H9	sing	1.09Å	1.10Å
C16	H10	sing	1.09Å	1.10Å
C17	H11	sing	1.09Å	1.10Å
C17	H12	sing	1.09Å	1.10Å
C18	H13	sing	1.08Å	1.08Å
C20	H14	sing	1.08Å	1.08Å
C21	H15	sing	1.08Å	1.08Å
C22	H16	sing	1.09Å	1.10Å
C22	H17	sing	1.09Å	1.10Å
C22	H18	sing	1.09Å	1.10Å
C4	H19	sing	1.09Å	1.10Å
C7	H20	sing	1.09Å	1.10Å
C7	H21	sing	1.09Å	1.10Å
N1	H22	sing	0.97Å	1.00Å
N1	H23	sing	0.97Å	1.00Å
O2	H24	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C22	C5	C7	109.5°	109.7°
C22	C5	C4	110.1°	109.5°
C22	C5	C6	109.0°	109.6°
C5	C22	H16	109.5°	109.5°
C5	C22	H17	109.5°	109.5°
C5	C22	H18	109.5°	109.5°
C5	C7	N3	108.6°	107.9°
C7	C5	C4	109.2°	108.8°
C7	C5	C6	110.2°	109.6°
C5	C7	H20	109.7°	109.8°
C5	C7	H21	109.7°	109.8°
C7	N3	N4	122.8°	126.5°
C7	N3	C3	126.2°	123.9°
N3	C7	H20	109.7°	109.8°
N3	C7	H21	109.7°	109.8°
C4	C5	C6	109.0°	109.6°
C5	C4	O2	110.6°	109.5°
C5	C4	N2	110.4°	109.5°
C5	C4	H19	107.4°	109.5°
C5	C6	H2	109.5°	109.4°
C5	C6	H3	109.4°	109.4°
C5	C6	H4	109.5°	109.5°
O2	C4	N2	111.1°	109.4°
O2	C4	H19	108.9°	109.5°
C4	O2	H24	109.5°	114.0°
C4	N2	C3	115.6°	110.8°
C4	N2	H1	107.9°	111.0°
N2	C4	H19	108.4°	109.4°
N4	N3	C3	111.0°	109.6°
N3	N4	C8	106.8°	109.4°
N3	C3	N2	121.6°	125.3°
N3	C3	C2	106.3°	107.6°
N4	C8	C2	110.0°	107.2°
N4	C8	C9	116.7°	126.4°
N2	C3	C2	131.8°	127.0°
C3	N2	H1	107.9°	111.0°
C3	C2	C8	105.7°	106.2°
C3	C2	C1	123.4°	126.9°
C2	C8	C9	133.2°	126.4°
C8	C2	C1	130.7°	126.9°
C8	C9	C21	119.7°	119.7°
C8	C9	C10	122.1°	119.7°
C9	C21	C20	121.1°	120.8°
C21	C9	C10	118.2°	120.6°
C9	C21	H15	119.5°	119.6°
C21	C20	C19	121.3°	120.0°
C21	C20	H14	119.4°	120.0°
C20	C21	H15	119.5°	119.6°
C2	C1	O3	120.6°	120.0°
C2	C1	N1	117.4°	120.0°
C9	C10	C11	122.2°	119.4°
C9	C10	H5	118.9°	120.3°
C20	C19	C11	118.1°	119.7°
C20	C19	C18	122.7°	121.0°
C19	C20	H14	119.3°	120.0°
C10	C11	C19	119.0°	119.5°
C10	C11	C12	122.7°	121.0°
C11	C10	H5	118.9°	120.3°
C11	C19	C18	119.2°	119.3°
C19	C11	C12	118.3°	119.5°
C19	C18	C14	120.5°	119.7°
C19	C18	H13	119.8°	120.2°
O3	C1	N1	122.1°	120.0°
C1	N1	H22	120.0°	120.0°
C1	N1	H23	120.0°	120.0°
C11	C12	C13	121.4°	119.7°
C11	C12	H6	119.3°	120.1°
C18	C14	C13	120.3°	120.9°
C18	C14	O1	121.6°	119.6°
C14	C18	H13	119.7°	120.1°
C12	C13	C14	120.2°	120.9°
C13	C12	H6	119.3°	120.1°
C12	C13	H7	119.9°	119.6°
C13	C14	O1	118.1°	119.5°
C14	C13	H7	119.9°	119.5°
C14	O1	C15	118.0°	117.0°
O1	C15	C16	118.0°	117.5°
O1	C15	C17	117.6°	117.5°
O1	C15	H8	117.4°	115.5°
C16	C15	C17	59.3°	60.0°
C15	C16	C17	60.5°	60.0°
C16	C15	H8	115.9°	117.5°
C15	C16	H9	119.9°	117.5°
C15	C16	H10	119.9°	117.5°
C15	C17	C16	60.2°	60.0°
C17	C15	H8	115.9°	117.5°
C15	C17	H11	119.9°	117.5°
C15	C17	H12	120.0°	117.5°
C17	C16	H9	119.9°	117.5°
C17	C16	H10	119.9°	117.5°
C16	C17	H11	119.9°	117.5°
C16	C17	H12	120.0°	117.4°
H2	C6	H3	109.4°	109.4°
H2	C6	H4	109.5°	109.5°
H3	C6	H4	109.5°	109.5°
H9	C16	H10	109.4°	115.6°
H11	C17	H12	109.5°	115.6°
H16	C22	H17	109.4°	109.5°
H16	C22	H18	109.4°	109.4°
H17	C22	H18	109.5°	109.4°
H20	C7	H21	109.5°	109.8°
H22	N1	H23	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C22	C5	C7	C4	120.5°	119.8°
C22	C5	C7	C6	119.9°	120.4°
C22	C5	C7	N3	165.9°	166.5°
C22	C5	C4	C6	119.5°	120.2°
C22	C5	C4	O2	55.8°	52.7°
C22	C5	C4	N2	179.1°	172.6°
C22	C5	C6	H2	180.0°	179.7°
C22	C5	C6	H3	60.0°	59.8°
C22	C5	C6	H4	60.0°	60.2°
C5	C22	H16	H17	120.0°	120.1°
C5	C22	H16	H18	120.0°	120.0°
C5	C22	H17	H18	120.0°	120.0°
C22	C5	C4	H19	62.9°	67.4°
C22	C5	C7	H20	46.1°	46.9°
C22	C5	C7	H21	74.2°	73.9°
C5	C7	N3	H20	119.9°	119.6°
C5	C7	N3	H21	119.9°	119.6°
C7	C5	C4	C6	120.3°	119.8°
C7	C5	C4	O2	176.0°	172.6°
C7	C5	C4	N2	60.8°	67.4°
C5	C7	N3	N4	162.0°	164.7°
C5	C7	N3	C3	19.1°	15.3°
C7	C5	C6	H2	59.8°	59.3°
C7	C5	C6	H3	60.1°	60.6°
C7	C5	C6	H4	179.9°	179.3°
C7	C5	C22	H16	180.0°	179.3°
C7	C5	C22	H17	60.0°	60.6°
C7	C5	C22	H18	60.0°	59.4°
C7	C5	C4	H19	57.3°	52.6°
C5	C7	H20	H21	120.4°	120.8°
N3	C7	C5	C4	45.4°	46.6°
N3	C7	C5	C6	74.2°	73.2°
C7	N3	N4	C3	179.1°	180.0°
C7	N3	N4	C8	178.3°	180.0°
C7	N3	C3	N2	3.6°	0.0°
C7	N3	C3	C2	178.4°	180.0°
N3	C7	H20	H21	120.4°	120.8°
C5	C4	O2	N2	122.9°	120.0°
C5	C4	O2	H19	117.8°	120.1°
C5	C4	N2	H19	117.4°	120.0°
C5	C4	N2	C3	45.8°	50.6°
C5	C4	N2	H1	75.1°	73.2°
C4	C5	C6	H2	59.9°	60.1°
C4	C5	C6	H3	179.9°	180.0°
C4	C5	C6	H4	60.1°	60.0°
C4	C5	C22	H16	60.0°	60.0°
C4	C5	C22	H17	180.0°	179.9°
C4	C5	C22	H18	60.0°	60.0°
C4	C5	C7	H20	74.4°	73.0°
C4	C5	C7	H21	165.3°	166.2°
C5	C4	O2	H24	180.0°	180.0°
C6	C5	C4	O2	63.7°	67.5°
C6	C5	C4	N2	59.6°	52.4°
C5	C6	H2	H3	120.0°	119.9°
C5	C6	H2	H4	120.0°	120.1°
C5	C6	H3	H4	120.0°	120.1°
C6	C5	C22	H16	59.4°	60.3°
C6	C5	C22	H17	60.6°	59.8°
C6	C5	C22	H18	179.4°	179.7°
C6	C5	C4	H19	177.6°	172.4°
C6	C5	C7	H20	166.0°	167.2°
C6	C5	C7	H21	45.6°	46.4°
O2	C4	N2	H19	119.6°	120.0°
O2	C4	N2	C3	168.8°	170.6°
O2	C4	N2	H1	47.9°	46.8°
C4	N2	C3	N3	17.3°	18.1°
C4	N2	C3	H1	120.9°	123.8°
C4	N2	C3	C2	169.3°	161.9°
N2	C4	O2	H24	57.1°	60.1°
N4	N3	C3	N2	177.4°	180.0°
N4	N3	C3	C2	2.5°	0.0°
N3	N4	C8	C2	3.9°	0.0°
N3	N4	C8	C9	179.3°	180.0°
N4	N3	C7	H20	78.1°	75.7°
N4	N3	C7	H21	42.1°	45.1°
C3	N3	N4	C8	0.8°	0.0°
N3	C3	N2	C2	173.4°	180.0°
N3	C3	C2	C8	4.7°	0.0°
N3	C3	C2	C1	179.7°	180.0°
N3	C3	N2	H1	103.6°	105.8°
C3	N3	C7	H20	100.8°	104.3°
C3	N3	C7	H21	138.9°	134.9°
N4	C8	C2	C3	5.3°	0.0°
N4	C8	C2	C9	176.2°	180.0°
N4	C8	C9	C21	38.5°	145.0°
N4	C8	C2	C1	179.4°	180.0°
N4	C8	C9	C10	143.2°	34.9°
N2	C3	C2	C8	178.8°	180.0°
N2	C3	C2	C1	5.5°	0.0°
C3	N2	C4	H19	71.6°	69.4°
C3	C2	C8	C1	175.2°	180.0°
C3	C2	C8	C9	178.5°	180.0°
C3	C2	C1	O3	11.3°	90.0°
C3	C2	C1	N1	168.1°	90.4°
C2	C3	N2	H1	69.8°	74.3°
C2	C8	C9	C21	137.4°	35.0°
C2	C8	C9	C10	40.8°	145.0°
C8	C2	C1	O3	163.2°	90.0°
C8	C2	C1	N1	17.4°	89.7°
C8	C9	C21	C10	178.3°	179.9°
C8	C9	C21	C20	179.5°	179.7°
C9	C8	C2	C1	3.3°	0.0°
C8	C9	C10	C11	178.1°	180.0°
C8	C9	C10	H5	1.8°	0.0°
C8	C9	C21	H15	0.5°	0.1°
C9	C21	C20	H15	180.0°	179.7°
C9	C21	C20	C19	1.5°	0.3°
C21	C9	C10	C11	3.6°	0.0°
C21	C9	C10	H5	176.4°	180.0°
C9	C21	C20	H14	178.5°	179.7°
C20	C21	C9	C10	1.1°	0.3°
C21	C20	C19	H14	180.0°	180.0°
C21	C20	C19	C11	1.7°	0.0°
C21	C20	C19	C18	178.4°	179.4°
C2	C1	O3	N1	179.4°	179.7°
C2	C1	N1	H22	179.4°	179.7°
C2	C1	N1	H23	0.6°	0.3°
C9	C10	C11	H5	180.0°	180.0°
C9	C10	C11	C19	3.4°	0.3°
C9	C10	C11	C12	177.3°	180.0°
C10	C9	C21	H15	178.9°	180.0°
C20	C19	C11	C10	0.7°	0.3°
C20	C19	C11	C18	179.9°	179.5°
C20	C19	C11	C12	180.0°	180.0°
C20	C19	C18	C14	178.2°	180.0°
C20	C19	C18	H13	1.8°	0.3°
C19	C20	C21	H15	178.5°	180.0°
C10	C11	C19	C12	179.3°	179.7°
C10	C11	C19	C18	179.2°	179.7°
C10	C11	C12	C13	178.9°	180.0°
C10	C11	C12	H6	1.1°	0.1°
C11	C19	C18	C14	1.9°	0.5°
C19	C11	C12	C13	1.8°	0.3°
C19	C11	C10	H5	176.6°	179.7°
C19	C11	C12	H6	178.2°	179.6°
C11	C19	C18	H13	178.1°	179.7°
C11	C19	C20	H14	178.3°	180.0°
C18	C19	C11	C12	0.1°	0.5°
C19	C18	C14	H13	180.0°	179.7°
C19	C18	C14	C13	1.8°	0.2°
C19	C18	C14	O1	179.8°	179.8°
C18	C19	C20	H14	1.6°	0.5°
O3	C1	N1	H22	0.0°	0.1°
O3	C1	N1	H23	180.0°	180.0°
C1	N1	H22	H23	180.0°	179.9°
C11	C12	C13	H6	180.0°	179.9°
C11	C12	C13	C14	1.9°	0.0°
C12	C11	C10	H5	2.6°	0.0°
C11	C12	C13	H7	178.1°	180.0°
C18	C14	C13	C12	0.1°	0.1°
C18	C14	C13	O1	178.4°	180.0°
C18	C14	O1	C15	5.6°	173.2°
C18	C14	C13	H7	179.9°	180.0°
C12	C13	C14	H7	180.0°	180.0°
C12	C13	C14	O1	178.4°	179.9°
C13	C14	O1	C15	176.0°	6.8°
C14	C13	C12	H6	178.1°	179.9°
C13	C14	C18	H13	178.2°	180.0°
C14	O1	C15	C16	156.7°	157.7°
C14	O1	C15	C17	88.7°	133.6°
O1	C14	C13	H7	1.6°	0.0°
C14	O1	C15	H8	56.8°	12.1°
O1	C14	C18	H13	0.2°	0.0°
O1	C15	C16	C17	107.1°	107.5°
O1	C15	C16	H8	146.9°	145.0°
O1	C15	C17	H8	146.0°	145.0°
O1	C15	C16	H9	2.5°	0.0°
O1	C15	C16	H10	143.3°	145.0°
O1	C15	C17	H11	142.6°	145.0°
O1	C15	C17	H12	1.7°	0.1°
C16	C15	C17	H8	106.1°	107.5°
C15	C16	C17	H9	109.6°	107.5°
C15	C16	C17	H10	109.6°	107.5°
C15	C16	H9	H10	144.5°	145.7°
C16	C15	C17	H11	109.5°	107.4°
C16	C15	C17	H12	109.5°	107.4°
C15	C17	H11	H12	144.6°	145.8°
C17	C16	H9	H10	144.5°	145.7°
C16	C17	H11	H12	144.6°	145.6°
H1	N2	C4	H19	167.5°	166.8°
H2	C6	H3	H4	120.0°	120.0°
H6	C12	C13	H7	1.9°	0.1°
H8	C15	C16	H9	144.4°	145.0°
H8	C15	C16	H10	3.6°	0.1°
H8	C15	C17	H11	3.4°	0.0°
H8	C15	C17	H12	144.3°	145.1°
H9	C16	C17	H11	140.9°	145.0°
H9	C16	C17	H12	0.1°	0.1°
H10	C16	C17	H11	0.1°	0.0°
H10	C16	C17	H12	140.9°	145.0°
H14	C20	C21	H15	1.5°	0.0°
H16	C22	H17	H18	119.9°	119.9°
H19	C4	O2	H24	62.2°	59.9°

Release date:	2026-04-01
Definition date:	2025-03-19
Last modified:	2026-03-27
Release status:	REL
Processing site:	RCSB
Derived from:	9NTS